-ISIS-  08091621332D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0042    2.5250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0042   -1.4750    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    0.0042    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    3.0250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0042   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    3.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8167   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5042   -3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5 13  2  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  3  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 14  5  1  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
>  <ID> (BBL000174)
BBL000174

>  <Rotatable_Bonds> (BBL000174)
0

>  <logP> (BBL000174)
2.81

>  <PSA> (BBL000174)
50.75

>  <H_Donors> (BBL000174)
0

>  <H_Acceptors> (BBL000174)
2

>  <Number_of_rings> (BBL000174)
2

>  <NAME> (BBL000174)
1-(4-nitrophenyl)-1H-pyrrole

>  <Mol_Weight> (BBL000174)
188.19

>  <Mol_Formula> (BBL000174)
C10H8N2O2

>  <Smiles> (BBL000174)
[O-][N+](=O)c1ccc(cc1)n1cccc1

>  <CAS_Number> (BBL000174)
4533-42-0

>  <Alternative_identifier> (BBL000174)
MFCD00119340

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